1-(2,4-difluorophenyl)-7-(3,4-dihydroxypyrrolidin-1-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide

C23H21F5N4O4 — CID 155051387

IUPAC1-(2,4-difluorophenyl)-7-(3,4-dihydroxypyrrolidin-1-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide
SMILESCCC(NC(=O)c1cn(-c2ccc(F)cc2F)c2nc(N3CC(O)C(O)C3)ccc2c1=O)C(F)(F)F
InChIInChI=1S/C23H21F5N4O4/c1-2-18(23(26,27)28)29-22(36)13-8-32(15-5-3-11(24)7-14(15)25)21-12(20(13)35)4-6-19(30-21)31-9-16(33)17(34)10-31/h3-8,16-18,33-34H,2,9-10H2,1H3,(H,29,36)
InChIKeyVOBSYMWVUHMTDA-UHFFFAOYSA-N
MW512.44 g/mol
LogP2.28
Rot. Bonds5

About 1-(2,4-difluorophenyl)-7-(3,4-dihydroxypyrrolidin-1-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide

1-(2,4-difluorophenyl)-7-(3,4-dihydroxypyrrolidin-1-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide (PubChem CID 155051387) has the molecular formula C23H21F5N4O4 and a molecular weight of 512.44 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-7-(3,4-dihydroxypyrrolidin-1-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-7-(3,4-dihydroxypyrrolidin-1-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide
PubChem CID155051387
Molecular FormulaC23H21F5N4O4
Molecular Weight512.44 g/mol
Exact Mass512.15
IUPAC Name1-(2,4-difluorophenyl)-7-(3,4-dihydroxypyrrolidin-1-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide
SMILESCCC(NC(=O)c1cn(-c2ccc(F)cc2F)c2nc(N3CC(O)C(O)C3)ccc2c1=O)C(F)(F)F
InChIInChI=1S/C23H21F5N4O4/c1-2-18(23(26,27)28)29-22(36)13-8-32(15-5-3-11(24)7-14(15)25)21-12(20(13)35)4-6-19(30-21)31-9-16(33)17(34)10-31/h3-8,16-18,33-34H,2,9-10H2,1H3,(H,29,36)
InChIKeyVOBSYMWVUHMTDA-UHFFFAOYSA-N
XLogP2.28
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.44
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,4-difluorophenyl)-7-(4-fluoro-2-methylpyrrolidin-1-yl)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide
CID 155051253
1-(2,4-difluorophenyl)-7-(1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide
CID 135354882
1-(2,4-difluorophenyl)-7-(2,4-dihydroxy-3,3,5-trimethylpyrrolidin-1-yl)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide
CID 155051365
1-(3,5-difluoro-2-pyridinyl)-7-(3-hydroxyazetidin-1-yl)-4-oxo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide
CID 134181772
1-(2-chloro-6-fluorophenyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide
CID 135354949
1-(2,4-difluorophenyl)-7-(2-fluoroethylamino)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide
CID 139544003
1-(3,5-difluoro-2-pyridinyl)-7-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-N-(1,1,1,4,4,4-hexafluorobutan-2-yl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 163992922
1-(2-chloro-4,6-difluorophenyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide
CID 134346885
7-(3,3-difluoropiperidin-1-yl)-1-(3,5-difluoro-2-pyridinyl)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide
CID 134181892
1-(2,6-difluorophenyl)-7-(3-hydroxy-2-oxopyrrolidin-1-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide
CID 135354921
7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-(1,1,1,2,2-pentafluoropentan-3-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
CID 139431794
N-[1-(3-chlorophenyl)-2,2,2-trifluoroethyl]-1-(2,4-difluorophenyl)-7-[(4S)-2,4-dihydroxypyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide
CID 139562572

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-7-(3,4-dihydroxypyrrolidin-1-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 1-(2,4-difluorophenyl)-7-(3,4-dihydroxypyrrolidin-1-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide (CID 155051387) is 1-(2,4-difluorophenyl)-7-(3,4-dihydroxypyrrolidin-1-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for 1-(2,4-difluorophenyl)-7-(3,4-dihydroxypyrrolidin-1-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 1-(2,4-difluorophenyl)-7-(3,4-dihydroxypyrrolidin-1-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide is CCC(NC(=O)c1cn(-c2ccc(F)cc2F)c2nc(N3CC(O)C(O)C3)ccc2c1=O)C(F)(F)F.
What is the InChIKey of 1-(2,4-difluorophenyl)-7-(3,4-dihydroxypyrrolidin-1-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide?
The InChIKey is VOBSYMWVUHMTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F5N4O4/c1-2-18(23(26,27)28)29-22(36)13-8-32(15-5-3-11(24)7-14(15)25)21-12(20(13)35)4-6-19(30-21)31-9-16(33)17(34)10-31/h3-8,16-18,33-34H,2,9-10H2,1H3,(H,29,36).
What are the key properties of 1-(2,4-difluorophenyl)-7-(3,4-dihydroxypyrrolidin-1-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide?
1-(2,4-difluorophenyl)-7-(3,4-dihydroxypyrrolidin-1-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide has a molecular weight of 512.44 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-7-(3,4-dihydroxypyrrolidin-1-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 155051387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).